2-[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C29H31N5O4 — CID 5276129

IUPAC2-[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(C)[C@H](NC(=O)c1ccc2cc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)ccc2n1)C(N)=O
InChIInChI=1S/C29H31N5O4/c1-16(2)25(26(30)35)33-28(36)22-12-8-17-14-18(9-11-21(17)31-22)27-32-23-15-19(29(37)38)10-13-24(23)34(27)20-6-4-3-5-7-20/h8-16,20,25H,3-7H2,1-2H3,(H2,30,35)(H,33,36)(H,37,38)/t25-/m0/s1
InChIKeyPDLQPONUFAWFEM-VWLOTQADSA-N
MW513.60 g/mol
LogP4.69
Rot. Bonds7

About 2-[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276129) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5276129
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Name2-[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(C)[C@H](NC(=O)c1ccc2cc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)ccc2n1)C(N)=O
InChIInChI=1S/C29H31N5O4/c1-16(2)25(26(30)35)33-28(36)22-12-8-17-14-18(9-11-21(17)31-22)27-32-23-15-19(29(37)38)10-13-24(23)34(27)20-6-4-3-5-7-20/h8-16,20,25H,3-7H2,1-2H3,(H2,30,35)(H,33,36)(H,37,38)/t25-/m0/s1
InChIKeyPDLQPONUFAWFEM-VWLOTQADSA-N
XLogP4.69
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276129) is 2-[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CC(C)[C@H](NC(=O)c1ccc2cc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)ccc2n1)C(N)=O.
What is the InChIKey of 2-[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is PDLQPONUFAWFEM-VWLOTQADSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-16(2)25(26(30)35)33-28(36)22-12-8-17-14-18(9-11-21(17)31-22)27-32-23-15-19(29(37)38)10-13-24(23)34(27)20-6-4-3-5-7-20/h8-16,20,25H,3-7H2,1-2H3,(H2,30,35)(H,33,36)(H,37,38)/t25-/m0/s1.
What are the key properties of 2-[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 513.60 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).